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A classical density functional theory (cDFT) based on the PC-SAFT equation ofstate is proposed for the calculation of adsorption equilibria of puresubstances and their mixtures in covalent organic frameworks (COFs). Adsorptionisotherms of methane, ethane, n-butane and nitrogen in the COFs TpPa-1 and2,3-DhaTph are calculated and compared to results from grand canonical MonteCarlo (GCMC) simulations. Mixture adsorption is investigated for themethane/ethane and methane/n-butane binary systems. Excellent agreement betweenPC-SAFT DFT and GCMC is obtained for all adsorption isotherms up to pressuresof 50 bar. The cDFT formalism accurately predicts the selective accumulation oflonger hydrocarbons for binary mixtures in the considered COFs. Thisapplication shows substantial predictive power of PC-SAFT DFT solved inthree-dimensional geometries and the results suggest the method can in thefuture also be applied for efficient optimization of force field parameters orof structural properties of the porous material based on an analytical theoryas opposed to a stochastic simulation.

Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of  Classical Density Functional Theory and Grand Canonical Monte Carlo  Simulations